6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C31H33Cl2N3O6S2 — CID 18909328

IUPAC6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H33Cl2N3O6S2/c1-6-23(43-19-9-7-8-18(15-19)34-26(37)20-11-10-17(32)14-22(20)33)27(38)35-28-25(29(39)41-5)21-12-13-36(16-24(21)44-28)30(40)42-31(2,3)4/h7-11,14-15,23H,6,12-13,16H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyCBKCVXAEPYHBNP-UHFFFAOYSA-N
MW678.66 g/mol
LogP7.90
Rot. Bonds8

About 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18909328) has the molecular formula C31H33Cl2N3O6S2 and a molecular weight of 678.66 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID18909328
Molecular FormulaC31H33Cl2N3O6S2
Molecular Weight678.66 g/mol
Exact Mass677.12
IUPAC Name6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H33Cl2N3O6S2/c1-6-23(43-19-9-7-8-18(15-19)34-26(37)20-11-10-17(32)14-22(20)33)27(38)35-28-25(29(39)41-5)21-12-13-36(16-24(21)44-28)30(40)42-31(2,3)4/h7-11,14-15,23H,6,12-13,16H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyCBKCVXAEPYHBNP-UHFFFAOYSA-N
XLogP7.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.66
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-acetyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909327
6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911704
6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909724
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18910385
2,3,4,5-tetrachloro-6-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897781
2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897649
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052764
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19317955
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053160
6-[[3-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897917
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051180

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18909328) is 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is CBKCVXAEPYHBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6S2/c1-6-23(43-19-9-7-8-18(15-19)34-26(37)20-11-10-17(32)14-22(20)33)27(38)35-28-25(29(39)41-5)21-12-13-36(16-24(21)44-28)30(40)42-31(2,3)4/h7-11,14-15,23H,6,12-13,16H2,1-5H3,(H,34,37)(H,35,38).
What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 678.66 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).